2-methyl-6-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 516604
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H20N6O2/c1-11-19-9-13(15(24)21-11)14(23)20-8-12-4-2-7-22(10-12)16-17-5-3-6-18-16/h3,5-6,9,12H,2,4,7-8,10H2,1H3,(H,20,23)(H,19,21,24)
• InChIKey: GRVIOCIHHPYLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-4-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3H-pyrimidine-5-carboxamide
• 别名: 2-methyl-6-oxo-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.011819
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33210397
• LogD (pH = 7.4): -0.33905566
• Log P: -0.32974795
• 摩尔折射率: 89.422 cm^3
• 极化性: 33.273876 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.58
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4